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Unconditional Macrocycle Generation on GEOM-Drug 1000 molecules 30 heavy atoms
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99.4
Validity
MolDiff
91.496
93.548
95.6
97.652
Feb 16, 2026
Validity
Connectivity
Successfulness
Macrocycle Rate
Updated 4d ago
Evaluation Results
Method
Method
Links
Validity
Connectivity
Successfulness
Macrocycle Rate
MolDiff
Fine-tuning=true
2026.02
99.4
99.3
98.7
85.1
Torus noise initialization
2026.02
99.3
96
95.3
5.4
MolDiff
Guidance=None
2026.02
99.1
95.8
94.9
5.3
MACROGUIDE
Base model=MolDiff
2026.02
98.9
99.9
98.8
99.7
Naive Guidance
Subset size=12 atoms
2026.02
93.7
98.5
92.3
37
Naive Guidance
Subset size=14 atoms
2026.02
93
99
92.1
36.4
Naive Guidance
Subset size=16 atoms
2026.02
91.8
98.7
90.6
36.9
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